GENERAL INFO

Title: 000230991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1071.07031245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8463 -0.6341 0.0074 4.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7754 -152.4498 -142.0665 11.5621 1.4602 0.8278

JOB |

Energies

Energy Value Units
SCF Done: -1071.07032436 Eh
Zero-point correction 0.385528 Eh
Thermal correction to Energy 0.409221 Eh
Thermal correction to Enthalpy 0.410166 Eh
Thermal correction to Gibbs Free Energy 0.334293 Eh
Sum of electronic and zero-point Energies -1070.684797 Eh
Sum of electronic and thermal Energies -1070.661103 Eh
Sum of electronic and thermal Enthalpies -1070.660159 Eh
Sum of electronic and thermal Free Energies -1070.736031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8706 0.4083 0.0196 4.8877

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9070 -153.5377 -142.0144 -10.4926 -2.0336 0.2845

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